[2,4-ditert-butyl-6-[1-[5-tert-butyl-2-hydroxy-3-(2-methylpropyl)phenyl]ethyl]phenyl] prop-2-enoate

C33H48O3 — CID 58003300

About [2,4-ditert-butyl-6-[1-[5-tert-butyl-2-hydroxy-3-(2-methylpropyl)phenyl]ethyl]phenyl] prop-2-enoate

[2,4-ditert-butyl-6-[1-[5-tert-butyl-2-hydroxy-3-(2-methylpropyl)phenyl]ethyl]phenyl] prop-2-enoate (PubChem CID 58003300) has the molecular formula C33H48O3 and a molecular weight of 492.74 g/mol. Its IUPAC name is [2,4-ditert-butyl-6-[1-[5-tert-butyl-2-hydroxy-3-(2-methylpropyl)phenyl]ethyl]phenyl] prop-2-enoate.

Molecular Properties

• Compound Name: [2,4-ditert-butyl-6-[1-[5-tert-butyl-2-hydroxy-3-(2-methylpropyl)phenyl]ethyl]phenyl] prop-2-enoate
• PubChem CID: 58003300
• Molecular Formula: C33H48O3
• Molecular Weight: 492.74 g/mol
• Exact Mass: 492.36
• IUPAC Name: [2,4-ditert-butyl-6-[1-[5-tert-butyl-2-hydroxy-3-(2-methylpropyl)phenyl]ethyl]phenyl] prop-2-enoate
• SMILES: C=CC(=O)Oc1c(C(C)c2cc(C(C)(C)C)cc(CC(C)C)c2O)cc(C(C)(C)C)cc1C(C)(C)C
• InChI: InChI=1S/C33H48O3/c1-14-28(34)36-30-26(18-24(32(8,9)10)19-27(30)33(11,12)13)21(4)25-17-23(31(5,6)7)16-22(29(25)35)15-20(2)3/h14,16-21,35H,1,15H2,2-13H3
• InChIKey: INFVLAMPIBGGON-UHFFFAOYSA-N
• XLogP: 8.73
• TPSA: 46.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.74
LogP ≤ 5	8.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2,4-ditert-butyl-6-[1-[5-tert-butyl-2-hydroxy-3-(2-methylpropyl)phenyl]ethyl]phenyl] prop-2-enoate?

The IUPAC name of [2,4-ditert-butyl-6-[1-[5-tert-butyl-2-hydroxy-3-(2-methylpropyl)phenyl]ethyl]phenyl] prop-2-enoate (CID 58003300) is [2,4-ditert-butyl-6-[1-[5-tert-butyl-2-hydroxy-3-(2-methylpropyl)phenyl]ethyl]phenyl] prop-2-enoate.

What is the SMILES notation for [2,4-ditert-butyl-6-[1-[5-tert-butyl-2-hydroxy-3-(2-methylpropyl)phenyl]ethyl]phenyl] prop-2-enoate?

The canonical SMILES for [2,4-ditert-butyl-6-[1-[5-tert-butyl-2-hydroxy-3-(2-methylpropyl)phenyl]ethyl]phenyl] prop-2-enoate is C=CC(=O)Oc1c(C(C)c2cc(C(C)(C)C)cc(CC(C)C)c2O)cc(C(C)(C)C)cc1C(C)(C)C.

What is the InChIKey of [2,4-ditert-butyl-6-[1-[5-tert-butyl-2-hydroxy-3-(2-methylpropyl)phenyl]ethyl]phenyl] prop-2-enoate?

The InChIKey is INFVLAMPIBGGON-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H48O3/c1-14-28(34)36-30-26(18-24(32(8,9)10)19-27(30)33(11,12)13)21(4)25-17-23(31(5,6)7)16-22(29(25)35)15-20(2)3/h14,16-21,35H,1,15H2,2-13H3.

What are the key properties of [2,4-ditert-butyl-6-[1-[5-tert-butyl-2-hydroxy-3-(2-methylpropyl)phenyl]ethyl]phenyl] prop-2-enoate?

[2,4-ditert-butyl-6-[1-[5-tert-butyl-2-hydroxy-3-(2-methylpropyl)phenyl]ethyl]phenyl] prop-2-enoate has a molecular weight of 492.74 g/mol, XLogP of 8.73, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [2,4-ditert-butyl-6-[1-[5-tert-butyl-2-hydroxy-3-(2-methylpropyl)phenyl]ethyl]phenyl] prop-2-enoate is sourced from PubChem (CID 58003300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).